logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05974451

 MMsINC code: MMs03470146
Type: Neutral
Formula: C20H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(OC\C=C\c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C20H18Cl2N2O/c21-17-8-9-18(19(22)13-17)20(14-24-11-10-23-15-24)25-12-4-7-16-5-2-1-3-6-16/h1-11,13,15,20H,12,14H2/b7-4+/t20-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=77.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.283 g/mol  logS: -5.53595  SlogP: 6.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443843  Sterimol/B1: 3.12895  Sterimol/B2: 3.7747  Sterimol/B3: 4.11068
  Sterimol/B4: 7.8627  Sterimol/L: 17.1517 
 
 Surface and Volume Properties
  Accessible surface: 624.49  Positive charged surface: 311.86  Negative charged surface: 312.63  Volume: 348.75
  Hydrophobic surface: 577.831  Hydrophilic surface: 46.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.